[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone

C32H30ClN5O3 — CID 134283059

About [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone

[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone (PubChem CID 134283059) has the molecular formula C32H30ClN5O3 and a molecular weight of 568.08 g/mol. Its IUPAC name is [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
• PubChem CID: 134283059
• Molecular Formula: C32H30ClN5O3
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.20
• IUPAC Name: [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC[C@@H]3C[C@@H](CO)N(Cc4ccccc4)C3)c12
• InChI: InChI=1S/C32H30ClN5O3/c33-28-14-25(41-24-9-5-2-6-10-24)11-12-26(28)30(40)27-16-35-32-29(27)31(36-20-37-32)34-15-22-13-23(19-39)38(18-22)17-21-7-3-1-4-8-21/h1-12,14,16,20,22-23,39H,13,15,17-19H2,(H2,34,35,36,37)/t22-,23-/m0/s1
• InChIKey: JGOXFFWDUDRVIQ-GOTSBHOMSA-N
• XLogP: 5.93
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?

The IUPAC name of [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone (CID 134283059) is [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone.

What is the SMILES notation for [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?

The canonical SMILES for [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC[C@@H]3C[C@@H](CO)N(Cc4ccccc4)C3)c12.

What is the InChIKey of [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?

The InChIKey is JGOXFFWDUDRVIQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H30ClN5O3/c33-28-14-25(41-24-9-5-2-6-10-24)11-12-26(28)30(40)27-16-35-32-29(27)31(36-20-37-32)34-15-22-13-23(19-39)38(18-22)17-21-7-3-1-4-8-21/h1-12,14,16,20,22-23,39H,13,15,17-19H2,(H2,34,35,36,37)/t22-,23-/m0/s1.

What are the key properties of [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?

[4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone has a molecular weight of 568.08 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone is sourced from PubChem (CID 134283059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).